1-(cyclopropanesulfonyl)-4-[(2,6-dimethylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase ID: 498070
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S(=O)(=O)(N1CCC(Oc2c(nc(cc2)C)C)(C(=O)O)CC1)C1CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)S(=O)(=O)C1CC1)Oc1ccc(nc1C)C
• InChI: InChI=1S/C16H22N2O5S/c1-11-3-6-14(12(2)17-11)23-16(15(19)20)7-9-18(10-8-16)24(21,22)13-4-5-13/h3,6,13H,4-5,7-10H2,1-2H3,(H,19,20)
• InChIKey: PYRLKPRGUSGPLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropanesulfonyl)-4-[(2,6-dimethylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropanesulfonyl)-4-[(2,6-dimethylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• Synonyms: 1-(cyclopropylsulfonyl)-4-[(2,6-dimethylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2855003
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0628989
• LogD (pH = 7.4): -3.0256886
• Log P: -2.00954
• Molar Refractivity: 86.4538 cm^3
• Polarizability: 34.68966 Å^3
• Polar Surface Area: 96.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.71
• LOG S: -2.85
• Polar Surface Area: 96.8 Å^2
• Rotatable Bonds: 4